methyl 4-[(4-chlorophenyl)sulfanyl]thiophene-3-carboxylate

• ChemBase ID: 82678
• Molecular Formular: C12H9ClO2S2
• Molecular Mass: 284.78166
• Monoisotopic Mass: 283.97324921
• SMILES: S(c1cscc1C(=O)OC)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cscc1Sc1ccc(cc1)Cl
• InChI: InChI=1S/C12H9ClO2S2/c1-15-12(14)10-6-16-7-11(10)17-9-4-2-8(13)3-5-9/h2-7H,1H3
• InChIKey: NJFQCQSYIJGCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-chlorophenyl)sulfanyl]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-[(4-chlorophenyl)sulfanyl]thiophene-3-carboxylate
• Synonyms: methyl 4-[(4-chlorophenyl)thio]thiophene-3-carboxylate

Database IDs

• CAS Number: 175202-88-7
• MDL Number: MFCD00052147
• PubChem SID: 162069797
• PubChem CID: 2778937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5499587
• LogD (pH = 7.4): 4.5499587
• Log P: 4.5499587
• Molar Refractivity: 72.678 cm^3
• Polarizability: 27.9525 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true